(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3R,4R,6S)-4-methoxy-6-[(2R,3S,4S,6R)-4-methoxy-2-methyl-6-[(1S,2R,7S,10R,11S,14R,15R,16R,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 9d1eeacd-3c80-456c-9526-3c4cc1b7da1c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2R,3R,4S,5R,6R)-2-[(2S,3S,4R,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3R,4R,6S)-4-methoxy-6-[(2R,3S,4S,6R)-4-methoxy-2-methyl-6-[(1S,2R,7S,10R,11S,14R,15R,16R,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(CC(O1)C2CCC3(C4CCC5(C6C7COC6(OC5(C4CC=C3C2)O7)C)C)C)OC)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)OC1C(C(C(C(O1)CO)O)O)O)OC)O)OC
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@H](C[C@@H](O1)[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@@H]6[C@H]7CO[C@@]6(O[C@]5([C@@H]4CC=C3C2)O7)C)C)C)OC)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O[C@H]9C[C@H]([C@@H]([C@H](O9)C)O[C@H]1C[C@H]([C@H]([C@@H](O1)C)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC)O)OC
• InChI: InChI=1S/C54H86O20/c1-24-45(69-40-21-36(62-10)48(27(4)67-40)72-50-44(59)43(58)42(57)37(22-55)68-50)32(56)18-39(65-24)70-47-26(3)66-41(20-35(47)61-9)71-46-25(2)64-33(19-34(46)60-8)28-13-15-51(5)29(17-28)11-12-31-30(51)14-16-52(6)49-38-23-63-53(49,7)74-54(31,52)73-38/h11,24-28,30-50,55-59H,12-23H2,1-10H3/t24-,25-,26-,27+,28+,30+,31-,32-,33-,34+,35-,36-,37-,38-,39+,40+,41+,42+,43+,44-,45-,46+,47-,48+,49+,50-,51+,52-,53-,54+/m1/s1
• InChI Key: JUWGIJDZJNXPRK-RQCUNOIYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₆O₂₀
• Molecular Weight: 1055.20 g/mol
• Exact Mass: 1054.57124513 g/mol
• Topological Polar Surface Area (TPSA): 240.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.97
• H-Bond Acceptor: 20
• H-Bond Donor: 5
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8116	81.16%
Caco-2	-	0.8715	87.15%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7103	71.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8377	83.77%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9169	91.69%
P-glycoprotein inhibitior	+	0.7459	74.59%
P-glycoprotein substrate	+	0.7049	70.49%
CYP3A4 substrate	+	0.7385	73.85%
CYP2C9 substrate	-	0.8050	80.50%
CYP2D6 substrate	-	0.8283	82.83%
CYP3A4 inhibition	-	0.9372	93.72%
CYP2C9 inhibition	-	0.8716	87.16%
CYP2C19 inhibition	-	0.8736	87.36%
CYP2D6 inhibition	-	0.9344	93.44%
CYP1A2 inhibition	-	0.8939	89.39%
CYP2C8 inhibition	+	0.7484	74.84%
CYP inhibitory promiscuity	-	0.9215	92.15%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5512	55.12%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9041	90.41%
Skin irritation	-	0.6160	61.60%
Skin corrosion	-	0.9403	94.03%
Ames mutagenesis	-	0.7024	70.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.8231	82.31%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.9069	90.69%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8552	85.52%
Acute Oral Toxicity (c)	I	0.6391	63.91%
Estrogen receptor binding	+	0.8311	83.11%
Androgen receptor binding	+	0.7592	75.92%
Thyroid receptor binding	+	0.5533	55.33%
Glucocorticoid receptor binding	+	0.7758	77.58%
Aromatase binding	+	0.6843	68.43%
PPAR gamma	+	0.8308	83.08%
Honey bee toxicity	-	0.6143	61.43%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8934	89.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.85%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.31%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.74%	85.14%
CHEMBL1914	P06276	Butyrylcholinesterase	94.66%	95.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.41%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.54%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.05%	94.00%
CHEMBL2996	Q05655	Protein kinase C delta	89.63%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.37%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.37%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.31%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.60%	97.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.48%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.32%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.29%	92.94%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.90%	91.03%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.38%	97.33%
CHEMBL4072	P07858	Cathepsin B	84.85%	93.67%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.21%	95.83%
CHEMBL226	P30542	Adenosine A1 receptor	80.74%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	80.50%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.29%	92.62%
CHEMBL1871	P10275	Androgen Receptor	80.28%	96.43%

Plants that contains it

• Agastache foeniculum
• Arabidopsis thaliana
• Diospyros kaki
• Goupia glabra
• Nanodea muscosa
• Perilla frutescens var. crispa
• Persicaria hydropiper
• Phaseolus vulgaris
• Platostoma palustre
• Rumex thianschanicus
• Viscum album

Cross-Links

• PubChem: 15939579
• LOTUS: LTS0059915
• wikiData: Q105002206